[Pw_forum] WanT (fwd)

let me know if the problem you've observed is still there. all the best andrea -- Andrea Ferretti Oxford University, Department of Materials Parks Road, Oxford OX1 3PH, UK Tel: +44 (0)1865 612792; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if possible, don't send

[Pw_forum] Hands-on Tutorial on Excited State Spectroscopy: GW and BSE using the Yambo code

2014. A limited number of fellowships are available to fully cover the accommodation and food costs for the participants. Fellowship request has to be marked on the registration form. For any questions feel free to contact the organizers at yambo.school2014 at gmail.com The organizers: ? Andrea

[Pw_forum] GaAs: band gap with HSE is too large

ng_beta=0.7, > ? ? diagonalization='david' > ?/ > > ? ATOMIC_SPECIES > ? ?Ga ? 69.723 ? Ga.pbe-hgh.UPF > ? ?As ? 74.92160 As.pbe-hgh.UPF > > ? ATOMIC_POSITIONS ?alat > ? ? Ga 0.0 ? 0.0 ? 0.0 > ? ? As 0.25 ?0.25 ?0.25 > > ? K_POINTS ? automatic > ? ? ?5 5 5 0 0 0? > > -- Andrea Ferretti S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it

Re: [Pw_forum] problem -while compiling yambo

atec]<<< make[3]: Entering directory `$/espresso-5.2.0/yambo-3.4.1-rev61/lib/slatec' Makefile:70: *** missing separator.  Stop. please let me know how to overcome this problem regards   Chaitanya Varma M   -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 21

Re: [Pw_forum] problem -while compiling yambo

compiled espress-5.2 rregards   Chaitanya Varma M   On Tuesday, 30 June 2015 8:08 PM, Andrea Ferretti wrote: Dear Chaitanya, this issue is normally related to the c-precompiler (which is used to produce a bit entering the makefile system of yambo). can you send the make.sys file generated

[QE-users] MaX Hackathon, Barcelona, 16-20 July 2018

few fellowships are available to partially cover travel and accommodation expenses. Andrea -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cn

Re: [QE-users] pw_export

( of grid.* files) that the wavefunction coefficients are written corresponding them. I will be very appreciated if any one can explain more about them. - Zahra IPM, Tehran, Iran -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Mod

Re: [QE-users] pw_export

ry in ~/QE/Modules, but I don't know how can use it. Thanks again Zahra On Fri, Jul 6, 2018 at 4:05 PM, Andrea Ferretti wrote: Dear Zahra, the pw_export format is read eg in WanT (www.wannier-transport.org). If you download any recent version, and grep for routin

Re: [QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

guido.meniche...@df.unipi.it             menichetti.gu...@gmail.com ******** -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_fer

[QE-users] positions available at CNR-NANO within the MaX CoE

please contact us directly Best regards Andrea Ferrettiandrea.ferre...@nano.cnr.it Daniele Varsanodaniele.vars...@nano.cnr.it -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http

[QE-users] Computational School on Electronic Excitations in Novel Materials Using the Yambo Code

Dear All, please find below the announcement of a new Yambo school, to be help in Trieste, end of Jan 2020. Here is the web page: http://indico.ictp.it/event/9018/ with best regards Andrea -- Forwarded message -- Dear All, We are pleased to announce the school: Computation

Re: [QE-users] QE 6.4 - ions section with calculation=relax is showing Warning Message

ination, forwarding, printing or copying of this email is strictly prohibited and appropriate legal action will be taken. -------- -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR

[Pw_forum] format UPF

ind a converter among pseudopotential formats which should be able to do the work.. andrea -- Andrea Ferretti National Research Center S3, CNR-INFM ( http://s3.infm.it ) Dip. Fisica, Univ. di Modena e Reggio E. (Italy) Tel: +39 059 2055301; Fax: +39 059 374794; Skype: andrea_ferretti URL: http://www

[Pw_forum] Optical properties

re not accounted for; all the best andrea Andrea Ferretti National Research Center S3, CNR-INFM ( http://s3.infm.it ) Dip. Fisica, Univ. di Modena e Reggio E. (Italy) Tel: +39 059 2055301; Fax: +39 059 374794; Skype: andrea_ferretti URL: http://www.nanoscience.unimo.it Please, if possible,

[Pw_forum] interpolation of radial atomic wfc

On Mon, 10 Jul 2006, Hande Ustunel wrote: > Dear PWSCF users, > > I'm trying to find out how to interpolate a radial atomic wavefunction > (obtained from the pseudopotential generator) onto the linear grid to > integrate against the sc potential in a perturbation theory framewrok. I've > looked

[Pw_forum] Comparison between PWSCFand WanT?

On Tue, 10 Jan 2006 yuss at jlu.edu.cn wrote: > Dear all: >I know that PWSCF can study the transport of nanostructure using PWCOND.X, >but what are difference between it and WanT? >Thanks, >s.s.yu > ___ Hi all, as far as I know, the

[Pw_forum] symmetries in pw.x

thanks for any support... cheers Andrea -- Andrea Ferretti INFM National Research Center on nanoStructures and bioSystems at Surfaces (S3) Dipartimento di Fisica, Universita' di Modena e Reggio Emilia Via Campi 213/A I-41100 Modena, Italy Tel: +39 059 2055283 Fax: +39 059 374794 E

[Pw_forum] For INPUT of WanT

On Mon, 16 Jan 2006, yuss wrote: > Dear all: > Who could offer the example of transport for CNT ( INPUT of PWSCF and > WanT)? > Thanks > S.S.YU Hi, I have no pre-defined input files for transport in C nanotubes (CNT, isn't?), but I think you can try to set up the whole tran

[Pw_forum] Why is different bewteen example12 of PWSCF and test08 of WanT?

On Thu, 19 Jan 2006 yuss at jlu.edu.cn wrote: > Dear all: > The example12 of PWSCF and test08 of WanT all study the transport of Al > chain. > Why are results ( trans.alwire and cond.dat) different? > Thanks! Hi, concerning the ideal aluminum chain, example12 in espresso and

[Pw_forum] XML output

Hi Arne, here I report an example of input for pw_export.x ... = &INPUTPP prefix='silicon' outdir='./' pseudo_dir='./' psfile(1)='Si.vbc.UPF' single_file= .FALSE. ascii = .FALSE. / = prefix, outdiras in pw.

[Pw_forum] g95 compilation problem

Hi Silviu, as far as I understand C_POINTER is a preprocessor macro which is defined in f_defs.h, as stems from (fft_scalar.f90, lines 72-75) 72 ! C_POINTER is defined in include/f_defs.h 73 ! for 32bit executables, C_POINTER is integer(4) 74 ! for 64

[Pw_forum] pw2wan.x available for use???

spresso 2.1.x, a pseudo documentation of the binary file format produced by the code was written to interface with WanT and is in the attachment regards Andrea -- Andrea Ferretti INFM National Research Center on nanoStructures and bioSystems at Surfaces (S3) Dipartimento di Fisica, Universita&#

[Pw_forum] exctracting data from evc.dat

m mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Andrea Ferretti S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41100, Modena, Italy Tel: +39 059 2055300; Skype: andrea_ferretti URL: http://www.nano.cnr.it

[Pw_forum] Projwfc and NaN's

S. My apologies if this ends up on the listserv twice, I believe I > sent it from the wrong e-mail address before. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Andrea Ferrett

[Pw_forum] Problem in parallel execution, please help

arted without a "console" (-n option) > In case 1, you can start an mpd on this host with: >mpd & > and you will be able to run jobs just on this host. > For more details on starting mpds on a set of hosts, see > the MPICH2 Installation Guide. > > please help me a

[Pw_forum] DOS and pDOS parallelization

need to do some more checks to ascertain > these? If yes, what sort of tests? > > Thanks for reading this long mail patiently, but I need to clarify on > these points before I can start with bigger systems. > Sincerely, > Madhura. > > > -- Andrea Ferretti MIT, Dept Materia

[Pw_forum] DOS and pDOS parallelization

t; > >> For PDOS calculations, one cannot use wavefunctions generated with pool > >> parallelization unless wf_collect flag is set to 'true' for scf calc.s; > >> also one has to use the same no. of proc.s as were used for scf calc.s > >> to > >

[Pw_forum] Combining WFC files?

the cvs version of espresso, you can also find a code-indipendent library to read wavefunctions written with the above flag at: ~espresso/PP/qexml.f90 andrea Andrea Ferretti National Research Center S3, CNR-INFM ( http://s3.infm.it ) Dip. Fisica, Univ. di Modena e Reggio E. (Italy) Tel: +39 059

[Pw_forum] Pw_forum Digest, Vol 9, Issue 31

> > I am using Ubuntu 7.10 gutsy gibbon version... and bash shell ... i removed > th () from the line 2 of check_failure.sh file... and on running example 01 > ... i get ... > > ../check_failure.sh: 2: function: not found > test: 8: 0: unexpected operator > ../check_failure.sh: 9: Syntax error: "}

[Pw_forum] problem on grid

maybe I am missing something, but it seems that the $HOME variable has not been substituted by the shell... try to put the actual path of the pseudofile in the input file... hope it helps andrea > as i told, i have static version and compiled on P4. now i want it(my grid) > is Xeon.should i c

Re: [Pw_forum] Fwd: epsilon.x calculation

is_ultrasoft="T"  to is_ultrasoft="F"? I really appreciate your help. ​Best regards, Zara​ ​ -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: and

Re: [Pw_forum] magnetization.x.xml vs magnetization.x.dat (fwd)

problem is that the only file I can find is the magnetization.x.dat. How can I obtain the xml files for magnetization? Is it posible from the dat file? I use QE 5.3.0 version.   Thanks in advance, Malgorzata Wawrzyniak UAM Poznan   -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze,

Re: [Pw_forum] Electron affinity calculation using Quantum Espresso

nolayer, according to this > reference, I need to calculate ground state energy > for neutral system and then charged system and then find out the difference > between the two. Is this sufficient? Please > let me know. > > Thanks in advance. > > Sincerely yours >

[Pw_forum] REMINDER: MARVEL/MaX/Psi-k "Tutorial on high-throughput computations: general methods and applications using AiiDA"

r expenses (travel, food, ...) must be covered by the participants themselves. Additional participants can be accepted up to the room capacity (~40 people), but their lodging expenses will not be covered. Best regards, The tutorial organisers (Giovanni Pizzi, Andrea Ferretti, Boris Kozinsky)

Re: [Pw_forum] G-vector lists associated with plane-waves listed in the wfc file

helps Andrea I was wondering if Quantum Espresso outputs G-vectors which are associated with the plane-waves stored in the wfc file. Could someone tell me where to look at this G-vectors list? Thank you! Ryky Nelson Institut für Anorganische Chemi RWTH Aachen University -- Andrea Ferretti, P

Re: [Pw_forum] Regarding post processing code (epsilon.x)

7 731 7514 E-Mail:     m.abbasne...@gmail.com Website:  http://physics.ut.ac.ir ----- -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322;

Re: [Pw_forum] epsilon.f90 skips transitions involving similarly occupied states

gia -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mail

Re: [Pw_forum] yambo installation

' failed make: *** [libs] Error 2 I am sending config.log file as attached file too. what's the problem and how can I solve it? I have linux/ fedora 20 on my PC. Mansoureh Pashangpour, PhD. of Physics IAU, Tehran, Iran -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienz

Re: [Pw_forum] Problem with Hybrid functional calculations

angular momentum in pseudopotentials (lmaxx) =  3      Waiting for input...      Reading input from standard input  %%      Error in routine  read_namelists (5010):       reading namelist system  %%%%%%

Re: [Pw_forum] plotting imaginary dielectric function

ielectric function, obtained after running epsilon.x? > > waiting for response. > > Thank you > > Adnan > > Bilkent U. Ankara > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_fo

Re: [Pw_forum] plotting imaginary dielectric function

olumns for dielectric constant (along x, y > and z axis), so should I take average of these three and then plot it vs > frequency? > > > On 09/16/2016 06:09 PM, Andrea Ferretti wrote: >> Dear Adnan, >> >> after a successful epsilon.x run a number of files are dumpe

[Pw_forum] wanT download

curious to try it. > > Bye > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Andrea Ferretti S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it

[Pw_forum] Joining PWSCF development

core routine of pw2casino. > > See you around! > Norbert Nemec > -- Andrea Ferretti MIT, Dept Material Science & Engineering bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA-02139 Tel: +1 617-458-0222; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if

[Pw_forum] Why does dos.x look for evc.dat files?

gt; CV: http://tinyurl.com/2avltsc > > > > "The job of a scientist is to generate wrong ideas as fast as possible." > > -- Murray Gell-Mann > > ? > > > -- Andrea Ferretti Oxford University, Department of Materials Parks R

[Pw_forum] Question on epsilon.x

higan Technological University > 716 EERC, 1400 Townsend Drive > Houghton, MI-49931, USA > Tel: 1-906-487-0023 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- A

[Pw_forum] Question on epsilon.x

nderstand this two parameters (intersmear, > intrasmear). > How can i determine (intersmear, intrasmear). > Thanks for your answers > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_

[Pw_forum] Question on epsilon.x

these parameters, > I want to know how can i determine these parameters for a system > (Like a CNT (6,0))? > Thanks for your answers. > Mohsen > > On Mon, May 17, 2010 at 7:37 PM, Andrea Ferretti wrote: > > > Dear Mohsen, > > the meaning of these parame

[Pw_forum] Question on epsilon.x

ns? G >> Pool?? (dense grid)?? (smooth grid)? (wavefct grid) >> ??? 1??? 40?? 1003??? 20875?? 40?? 1003??? 20875??? 295 3215 >> >> >> >> Fermi energy [eV] is:? 5.93574 >> The system is a dielectric... >> >

[Pw_forum] Question on epsilon.x

y question about "epsilon.x". > But i faced with "USPP are not implemented", Which means i can not use > ultrasoft pseudopotentials but i want work with Ba and Ti, > is there any another Ref. for pseudopotentials or can i solve this problem in > some way? > Thanks for

Re: [Pw_forum] WanT installation

eh Pashangpour IAU Tehran Iran -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it___ Pw_forum mailing list Pw_forum@pwscf.org htt

Re: [Pw_forum] WanT

you could kindly help me provide such a file. -- Best, Ashkan Shekaari Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype

Re: [Pw_forum] epsilon.x

via epsilon.x? > Thanks in advance > M. Pashangpour > PhD of physics > IAU,Tehran,Iran > > Sent from my iPhone > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Andrea Ferrett

Re: [Pw_forum] epsilon.x

, at 19:56, Andrea Ferretti wrote: Dear Pashangpour, the idea is very similar to the usual kpt convergence vs smearing parameter for a DOS calculation. At variance with scf runs, here you are computing a spectral quantity (the dielectric function as a function of

[Pw_forum] Fwd: [yambo-team] School announcement (fwd)

School announcement: The Yambo team is pleased to announce the school on: "Advanced computing of excited state properties in solids and nanostructures with Yambo" that will take place from April 24 to April 28, 2017 at the CECAM headquarters in Lausanne (Switzerland). The application deadline

[Pw_forum] Deadline approaching: "Advanced computing of excited state properties in solids and nanostructures with Yambo"

DEADLINE APPROACHING: "ADVANCED COMPUTING OF EXCITED STATE PROPERTIES IN SOLIDS AND NANOSTRUCTURES WITH YAMBO" This is to remind that there are still few days to register to the school on: "Advanced computing of excited state properties in solids and nanostructures with Yambo" that will

[Pw_forum] MaX user portal and newsletter

ick here: http://max-centre.us15.list-manage.com/track/click?u=f6d268e6623dd573c954ac5a4&id=0f310ffb20&e=5e285b3d1f -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http:/

[Pw_forum] MaX user portal and newsletter (fwd)

I forgot to mention the relevant websites: http://www.max-centre.eu http://userportal.max-centre.eu sorry for the multiple emails. Andrea -- Forwarded message -- Date: Fri, 24 Feb 2017 19:03:59 +0100 (CET) From: Andrea Ferretti To: PWSCF Forum Subject: MaX user portal and

[Pw_forum] MaX Prize Call is open!

-centre.eu with best regards Andrea -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it ___ Pw_forum mailing list Pw_forum@pwscf.org http

Re: [Pw_forum] Wannier function

f.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it ___ Pw_forum mailing l

Re: [Pw_forum] Problem with tetrahedra method for calculations DOS

___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

Re: [Pw_forum] dos.x : segmentation fault occurred

y, B S Bhushan Ph.D Scholar, ABV-IIITM Gwalior, India. -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it ___ Pw_forum mailing

Re: [Pw_forum] Problem with tetrahedra method for calculations DOS (fwd)

: Andrea Ferretti To: PWSCF Forum Subject: Re: [Pw_forum] Problem with tetrahedra method for calculations DOS I was able to reproduce the problem using QE 6.1 with the attach set of input files. Bottom line, the variable "tetra" seems not to be properly allocated on read when qexml_r

Re: [Pw_forum] dos.x : segmentation fault occurred

cerely, B S Bhushan Ph.D Scholar, ABV-IIITM Gwalior, India. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.or

Re: [Pw_forum] dos.x issues

that lead to such problem -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -- Engr. Wilbert James C. Futalan Research Fellow I Laboratory of Electrochemical EngineeringD

Re: [Pw_forum] dos.x : segmentation fault occurred

__ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it _

[Pw_forum] MaX International Conference 2018 "Materials Design at the Exascale: High-Performance and High-Throughput Computing" - Trieste (IT) - January 29-31, 2018

save the date and sorry for cross posting take care Andrea Messaggio Inoltrato Oggetto: Psi-k: MaX International Conference 2018 "Materials Design at the Exascale: High-Performance and High-Throughput Computing" - Trieste (IT) - January 29-31, 2018 Data: Tue, 9 Jan 2018 1

[Pw_forum] xc functional

ulation?I cant find the variable in the input to adjust >this. And where are the file in the source code that describe >different functionals,we want to change pbe to pbesol if possible. > Thank you! > Y Fang > -- Andrea Ferrett

[Pw_forum] how to print G+k vectors file in ASCII format

'gkvectors.dat' file into ASCII format, instead of BINARY? > > Thanks in advance. > > pj > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Andrea Ferr

[Pw_forum] how to print G+k vectors file in ASCII format

ot; > I also notice that the "qexml.f90" code is written by you. > As I did not use WanT, I do not know how to find examples to use > "~espresso/PP/qexml.f90". > Would you mind giving me more information? > > On Tue, Feb 9, 2010 at 7:27 PM, Andrea Ferret

[Pw_forum] how to print G+k vectors file in ASCII format

/home/raman/espresso-4.1.2/PP/qexml.o] Error 2 > > I am not familiar with fortran. I use Fedora10. > Can you tell me how to deal with it? > > Thanks in advance ?? > > On Wed, Feb 10, 2010 at 9:55 PM, Andrea Ferretti wrote: > > > Hi Xirainbow, > >

[Pw_forum] disentangle.x

ersity of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- A

[Pw_forum] About midpoint.x

xml',?? > ?? output_fmt? =? "crystal"??? > ?? rcut? =? 5.0 > ?? toll? =? 0.10 > / > What is my problem? > > -- Andrea Ferretti Oxford University, Department of Materials Parks Road, Oxford OX1 3PH, UK Tel: +44 (0)1865 612796; Skype: andrea_ferretti UR

[Pw_forum] About wannier center

uss? 0.20392??? 0.90953??? 0.20392??? 0? 0?? 0.5? 1.0 > 1gauss? 0.10456??? 0.56191??? 0.20354??? 0? 0?? 0.5? 1.0 > 1gauss? 0.10456??? 0.34629??? 0.20354??? 0? 0?? 0.5? 1.0 > 1gauss? 0.10456??? 0.51041??? 0.203540000??? 0? 0?? 0.5? 1.0 >

[Pw_forum] disentangle.x

; I run it serial. > Thanks in advance! > ? > S.D.Wang > ? > Southeast University in Nanjing,China > -- Andrea Ferretti Oxford University, Department of Materials Parks Road, Oxford OX1 3PH, UK Tel: +44 (0)1865 612796; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if p

Re: [QE-users] Does order of atoms matter in Quantum Espresso?

rles L. Brown Department of Electrical and Computer Engineering University of Virginia Email:sza...@virginia.edu LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: and

Re: [QE-users] Band unfolding code recommendations

-- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso

users@lists.quantum-espresso.org

Dear Corrado, I think the problem lies in the fact that the cell namelist needs to follow ions. Take care Andrea Sent from my iPhone > On 17 Feb 2020, at 12:52, Cuocci Corrado wrote: > > Running the attached input I get the error: > "could not find namelist &cell". > Why? An empty cell sec

Re: [QE-users] epsilon.x

materials. But I don't know what are the steps to use epsilon.x or how to write the code. Can anyone help me? Regards -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.c

Re: [QE-users] epsilon.x

--- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/pr

Re: [QE-users] non unifrom kpt grid at epsilon.x

_ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Room 2053 Alice Perry Engineering Building National University of Ireland Galway Ireland E-mail: v.christhunath...@nuigalway.ie Phone: +353 899811181, +91 9600752742 [uc?

Re: [QE-users] Occupation calculation - epsilon.x code

d memory consuming)?  Thanks in advance!! Anibal Bezerra The Federal University of Alfenas -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it __

[QE-users] Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code"

Dear All, FYI, please find below the description of the next virtual school on the yambo code (deadline for applications 25/3/2021). best Andrea -- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti

Re: [QE-users] Regarding error in epsilon.x file

Andrea -- Andrea Ferretti, PhD CNR Senior Researcher Istituto Nanoscienze, S3 Center via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it (BHU) via users wrote: Dear Quantum Espresso usersI have run epsilon.x after scf and non-scf

[Pw_forum] epsilon.x

g directory? > many thanks in advance. > Thierry > _ > Condividi i tuoi scatti pi? belli con Raccolta foto di Windows Live! > http://get.live.com/photogallery/overview > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://

[Pw_forum] scf convergence calculation

to be tested) of course, this can explain convergence problems look also in the forum archive where this topic has been already discussed... cheers andrea -- Andrea Ferretti National Research Center S3, CNR-INFM ( http://s3.infm.it ) Dip. Fisica, Univ. di Modena e Reggio E. (Italy) Tel:

[Pw_forum] Installation problem (ranlib) on Mac Intel -- HELP !!!

Hi Riccardo, it seems your problem is related to the building of .a libraries, more problably due to "ar", instead of "ranlib"... I sort of remeber I got a similar problem on intel Mac, and the solution was to set AR and ARFLAGS to some standard values (in my case they where set in a different

[Pw_forum] Integrated DOS in dos.x output is not consistent in nelec

t eigenvalue (my suggestion is to avoid providing Emin except you really need it)... a second problem may be connected with the DeltaE value: since the integration of the DOS is performed on the output energy grid, a too coarse grid may result in wrong integration... ( note that the default va

[Pw_forum] compilation on itanium2 based HP-UX ia64

please, could you post the errors given by the compiler and the make.sys file produced during configuration ?? andrea > Dear Dr. Isaev, > I checked this file and also made several changes but it does not work. > > Best regards, > Gokhan > > - Orjinal Mesaj - > Kimden: Eyvaz Isaev > T

[Pw_forum] Error in PW export

Hi Claudio, > > someone has an idea why I get this error from pw_export.x on some cluster as > Mate Nostrum? > > %% > from davcio : error #10 > i/o error in davcio > %%

[Pw_forum] Confusion between PWCOND and WANT

t/pipermail/pw_forum/2006-January/003479.html cheers Andrea -- Andrea Ferretti National Research Center S3, CNR-INFM ( http://s3.infm.it ) Dipartimento di Fisica, Universita' di Modena e Reggio Emilia Via Campi 213/A I-41100 Modena, Italy Tel: +39 059 2055301 Fax: +39 059 3747

[Pw_forum] compilation error in iotk

On 5/9/06, Bhagawan Sahu wrote: > ../Modules/wave_base.o ../Modules/timestep.o ../Modules/xml_io_base.o > ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a > -L/opt/intel/mkl721/lib/em64t -lmkl_lapack -L/opt/intel/mkl721/lib/em64t > -lmkl_em64t -lguide -lpthread -L/opt/a

[Pw_forum] compilation in SGI

Hi Jose, I think I found a similar problem on an old SGI O2 machine... as it seems in your case, my trouble was related to the truncation of some strings in the moduldep.sh script (in particular the variables $sources and $sources_all in the lines with egrep) I tried with some stupid fix (eg,

[Pw_forum] Is it possible to convert the file format between 32 and 64 system?

if you are using espresso 3.1 it should be possible. basically, the default internal format is now based on the "iotk" library, which provides some tools for converting iotk binary formatted files to iotk textual files (XML compliant)... so, in principle (but also in practise), you can convert

[Pw_forum] references for philosophy of parallel execution

or the > principles involved in parallel execution like how the grids are divided > among processors which, should supposedly enhance perfomance, etc. because i > performed a parallel execution and the CPU time taken is more than that in > the serial case > > thnks in advance > &

[Pw_forum] epsilon.x uniaxial material

ills Physics Laboratory, > Bristol, BS8 1TL, UK > http://spectra.phy.bris.ac.uk/ > -- Andrea Ferretti MIT, Dept Material Science & Engineering bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA Tel: +1 617-452-2455; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if possib

[Pw_forum] k points in epsilon.x

Hi, > Sir, i want to calculate dielectric constant as a function of frequency. I > have read the manual And it is written there that > Epsilon.x doesn't support the reduction of the k-points grid into the > unreducible Brillouin zone, so the previous PW runs must be performed with a > uniform k

[Pw_forum] Lowdin charge

Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_fo

[Pw_forum] data structure of wave function and charge density

ction and charge density , But I >> don't know the data structure of the wave function evc(npwx,nbnd) or >> evc(npwx*npol,nbnd) in noncolinear case ,In LSDA case what about the >> spin part of wavefunction ?and what is the mean of npol ( >> number of coordinates of w

[QE-users] MaX Yambo School @ ICTP, April 4-8 2022

) -- Andrea Ferretti, PhD CNR Senior Researcher Istituto Nanoscienze, S3 Center via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users

[QE-users] many-body perturbation theory school

Dear All, for those interested in many-body perturbation theory methods, pls find enclosed the announcement of the 2023 Yambo and Cheers school: https://www.yambo-code.eu/2023/02/18/yambo-school-2023/ Full details are reported below and in the website. best Andrea -- Andrea Ferretti, PhD

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